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All results from a given calculation for N3 (azide radical)

using model chemistry: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 2Πg
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-163.861376
Energy at 298.15K-163.862575
HF Energy-163.305209
Nuclear repulsion energy55.068143
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 1362 1302 0.00      
2 Σu 1680 1605 285.18      
3 Πu 620 592 4.18      
3 Πu 513 490 12.23      

Unscaled Zero Point Vibrational Energy (zpe) 2087.1 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 1994.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/cc-pVTZ
B
0.43438

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
N2 0.000 0.000 1.177
N3 0.000 0.000 -1.177

Atom - Atom Distances (Å)
  N1 N2 N3
N11.17721.1772
N21.17722.3543
N31.17722.3543

picture of azide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability